Reaction of the thallium(I) cation with [2.2]paracyclophane: Experimental and theoretical study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F22%3A43924000" target="_blank" >RIV/60461373:22340/22:43924000 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0020169322004170?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0020169322004170?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.ica.2022.121205" target="_blank" >10.1016/j.ica.2022.121205</a>
Alternative languages
Result language
angličtina
Original language name
Reaction of the thallium(I) cation with [2.2]paracyclophane: Experimental and theoretical study
Original language description
Electrospray ionization mass spectrometry was used to investigate the cation-π interaction of Tl+ cation with [2.2]paracyclophane. It was found that 1:1 cationic complex species is formed in the gas phase. Further, applying quantum mechanical calculations in the frame of the density functional theory, applying B3LYP functional with Def2TZVP basis set, the most probable structure of the proved [2.2]paracyclophane – Tl+ complex was derived. In the resulting complex, the cation Tl+ is bounded to six carbon atoms of one benzene ring of [2.2]paracyclophane ligand via cation-π interaction. The interaction energy, E(int), of this cation-π complex was calculated to be −133.59 kJ/mol, which is consistent with the formation of the considered Tl+ – [2.2]paracyclophane complex species.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
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Continuities
R - Projekt Ramcoveho programu EK
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganica Chimica Acta
ISSN
0020-1693
e-ISSN
1873-3255
Volume of the periodical
543
Issue of the periodical within the volume
1 December 2022
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
5
Pages from-to
121205
UT code for WoS article
000859412500006
EID of the result in the Scopus database
2-s2.0-85138078391